4UGI
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N1-(6-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-2-yl)-N1,N2- dimethylethane-1,2-diamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-02-21 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 80.440, 95.013, 63.030 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.906 - 1.801 |
R-factor | 0.17 |
Rwork | 0.168 |
R-free | 0.20380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d3t |
RMSD bond length | 0.007 |
RMSD bond angle | 1.232 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.610 | 1.840 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.080 | 0.690 |
Number of reflections | 45386 | |
<I/σ(I)> | 12.4 | 12.4 |
Completeness [%] | 99.9 | 99.3 |
Redundancy | 5 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 60 MM BIS-TRIS METHANE, 40 MM CITRIC ACID, 20% PEG3350, 1.9% 1-PROPANOL, PH 7.6, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K |